REMARK Name = BDB031951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.403 1.102 -0.174 0.00 0.00 +0.133 C ATOM 2 C LIG 1 0.169 -0.371 0.203 0.00 0.00 +0.045 C ATOM 3 C LIG 1 -0.391 -1.207 -0.950 0.00 0.00 +0.110 C ATOM 4 N LIG 1 -1.540 -0.539 -1.544 0.00 0.00 -0.297 N ATOM 5 C LIG 1 -2.815 -0.972 -1.174 0.00 0.00 +0.249 C ATOM 6 O LIG 1 -3.016 -1.863 -0.352 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -1.252 0.787 -2.083 0.00 0.00 +0.110 C ATOM 8 C LIG 1 -0.793 1.693 -0.942 0.00 0.00 +0.045 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -3.999 -0.324 -1.762 0.00 0.00 +0.072 A ATOM 10 C LIG 1 -4.211 -0.338 -3.137 0.00 0.00 +0.135 A ATOM 11 F LIG 1 -3.324 -0.904 -3.967 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -5.349 0.251 -3.676 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -6.294 0.840 -2.832 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -6.117 0.828 -1.438 0.00 0.00 -0.041 A ATOM 15 C LIG 1 -4.951 0.249 -0.910 0.00 0.00 +0.020 A BRANCH 14 16 ATOM 16 C LIG 1 -7.147 1.487 -0.546 0.00 0.00 +0.093 C BRANCH 16 17 ATOM 17 C LIG 1 -7.402 0.756 0.766 0.00 0.00 +0.074 A ATOM 18 C LIG 1 -8.202 -0.495 0.778 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -8.393 -1.114 2.012 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -9.134 -2.299 2.110 0.00 0.00 +0.014 A ATOM 21 C LIG 1 -9.685 -2.866 0.963 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -9.497 -2.252 -0.275 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -7.808 -0.508 3.219 0.00 0.00 +0.272 A ATOM 24 O LIG 1 -7.959 -1.011 4.326 0.00 0.00 -0.266 OA ATOM 25 N LIG 1 -7.092 0.648 3.028 0.00 0.00 -0.242 N ATOM 26 H LIG 1 -6.681 1.079 3.850 0.00 0.00 +0.192 HD ATOM 27 C LIG 1 -8.758 -1.069 -0.371 0.00 0.00 +0.010 A ATOM 28 N LIG 1 -6.885 1.278 1.841 0.00 0.00 -0.175 NA ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 9 BRANCH 1 29 ATOM 29 S LIG 1 1.946 1.359 -1.079 0.00 0.00 -0.025 S ATOM 30 O LIG 1 1.976 2.737 -1.530 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 2.139 0.282 -2.033 0.00 0.00 -0.174 OA BRANCH 29 32 ATOM 32 C LIG 1 3.214 1.189 0.152 0.00 0.00 +0.210 C BRANCH 32 34 ATOM 33 C LIG 1 5.042 2.112 -1.417 0.00 0.00 +0.053 C ATOM 34 C LIG 1 4.607 1.005 -0.456 0.00 0.00 +0.158 C BRANCH 34 35 ATOM 35 C LIG 1 5.623 0.970 0.715 0.00 0.00 +0.250 C ATOM 36 N LIG 1 6.733 0.200 0.407 0.00 0.00 -0.283 N ATOM 37 H LIG 1 6.620 -0.344 -0.447 0.00 0.00 +0.155 HD ATOM 38 O LIG 1 5.439 1.600 1.751 0.00 0.00 -0.272 OA BRANCH 36 39 ATOM 39 C LIG 1 7.886 -0.014 1.179 0.00 0.00 +0.034 A ATOM 40 C LIG 1 8.823 -0.933 0.689 0.00 0.00 +0.037 A ATOM 41 C LIG 1 10.014 -1.212 1.391 0.00 0.00 +0.074 A ATOM 42 C LIG 1 10.260 -0.548 2.603 0.00 0.00 +0.064 A ATOM 43 C LIG 1 9.325 0.374 3.090 0.00 0.00 +0.021 A ATOM 44 C LIG 1 8.149 0.639 2.381 0.00 0.00 +0.024 A BRANCH 41 45 ATOM 45 C LIG 1 11.002 -2.210 0.838 0.00 0.00 +0.419 C ATOM 46 F LIG 1 10.605 -2.758 -0.345 0.00 0.00 -0.166 F ATOM 47 F LIG 1 11.209 -3.258 1.678 0.00 0.00 -0.166 F ATOM 48 F LIG 1 12.220 -1.658 0.597 0.00 0.00 -0.166 F ENDBRANCH 41 45 BRANCH 42 49 ATOM 49 C LIG 1 11.454 -0.786 3.366 0.00 0.00 +0.100 C ATOM 50 N LIG 1 12.417 -0.977 3.984 0.00 0.00 -0.191 NA ENDBRANCH 42 49 ENDBRANCH 36 39 ENDBRANCH 34 35 BRANCH 34 51 ATOM 51 O LIG 1 4.711 -0.257 -1.145 0.00 0.00 -0.378 OA ATOM 52 H LIG 1 3.993 -0.294 -1.816 0.00 0.00 +0.211 HD ENDBRANCH 34 51 ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 11